ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine

• ChemBase编号: 661572
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(ncnn1CC)CN(Cc1c(OCC=C)cccc1)CC
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ncnn1CC)CC
• InChI: InChI=1S/C17H24N4O/c1-4-11-22-16-10-8-7-9-15(16)12-20(5-2)13-17-18-14-19-21(17)6-3/h4,7-10,14H,1,5-6,11-13H2,2-3H3
• InChIKey: ORQXHQLKZYEORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• IUPAC传统名: ethyl[(2-ethyl-1,2,4-triazol-3-yl)methyl]{[2-(prop-2-en-1-yloxy)phenyl]methyl}amine
• 别名: N-[2-(allyloxy)benzyl]-N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1896462
• LogD (pH = 7.4): 2.7270424
• Log P: 2.740817
• 摩尔折射率: 101.7409 cm^3
• 极化性: 34.301155 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.03
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9